Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61828/Gau-462813.inp" -scrdir="/scratch/webmo-1704971/61828/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 462814. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Aug-2023 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C2H4O2 acetic acid anti ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50815 B2 1.35879 B3 0.97571 B4 1.21005 B5 1.09011 B6 1.09497 B7 1.09497 A1 111.36273 A2 105.86325 A3 126.18162 A4 109.49901 A5 110.00751 A6 110.00751 D1 0. D2 180. D3 180. D4 -59.00869 D5 59.00869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 estimate D2E/DX2 ! ! R2 R(1,6) 1.0901 estimate D2E/DX2 ! ! R3 R(1,7) 1.095 estimate D2E/DX2 ! ! R4 R(1,8) 1.095 estimate D2E/DX2 ! ! R5 R(2,3) 1.3588 estimate D2E/DX2 ! ! R6 R(2,5) 1.2101 estimate D2E/DX2 ! ! R7 R(3,4) 0.9757 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.499 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.0075 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.0075 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9914 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.9914 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3188 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3627 estimate D2E/DX2 ! ! A8 A(1,2,5) 126.1816 estimate D2E/DX2 ! ! A9 A(3,2,5) 122.4557 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.8633 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -59.0087 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 120.9913 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 59.0087 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.9913 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508146 3 8 0 1.265431 0.000000 2.003114 4 1 0 1.855694 0.000000 1.226202 5 8 0 -0.976693 0.000000 2.222496 6 1 0 -1.027586 0.000000 -0.363867 7 1 0 0.529784 0.882011 -0.374638 8 1 0 0.529784 -0.882011 -0.374638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369342 1.358789 0.000000 4 H 2.224224 1.876991 0.975707 0.000000 5 O 2.427637 1.210052 2.252831 3.002503 0.000000 6 H 1.090107 2.135502 3.295531 3.292663 2.586865 7 H 1.094974 2.145575 2.640610 2.258024 3.129301 8 H 1.094974 2.145575 2.640610 2.258024 3.129301 6 7 8 6 H 0.000000 7 H 1.789821 0.000000 8 H 1.789821 1.764022 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937017 -0.970611 0.000000 2 6 0 -0.000000 0.211128 0.000000 3 8 0 -1.299079 -0.187247 0.000000 4 1 0 -1.278893 -1.162745 0.000000 5 8 0 0.321479 1.377694 0.000000 6 1 0 1.968274 -0.617283 0.000000 7 1 0 0.754658 -1.593322 0.882011 8 1 0 0.754658 -1.593322 -0.882011 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8642055 9.7861908 5.3184501 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9133002880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.39D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.070059853 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19928 -19.13689 -10.32394 -10.21182 -1.10258 Alpha occ. eigenvalues -- -1.01968 -0.76209 -0.61320 -0.51899 -0.47539 Alpha occ. eigenvalues -- -0.47007 -0.42282 -0.39853 -0.37918 -0.31779 Alpha occ. eigenvalues -- -0.27356 Alpha virt. eigenvalues -- 0.00718 0.04441 0.11639 0.15052 0.15411 Alpha virt. eigenvalues -- 0.20097 0.30166 0.33249 0.51537 0.54113 Alpha virt. eigenvalues -- 0.57029 0.60701 0.61828 0.66077 0.74721 Alpha virt. eigenvalues -- 0.77839 0.83021 0.85567 0.88938 0.92077 Alpha virt. eigenvalues -- 0.92781 1.00095 1.03825 1.08127 1.10954 Alpha virt. eigenvalues -- 1.34488 1.36723 1.40494 1.47522 1.56659 Alpha virt. eigenvalues -- 1.71338 1.72376 1.80044 1.80148 1.84620 Alpha virt. eigenvalues -- 1.87146 1.97315 2.02610 2.17829 2.20538 Alpha virt. eigenvalues -- 2.34603 2.43258 2.46624 2.64043 2.68237 Alpha virt. eigenvalues -- 2.81891 2.96333 3.05229 3.80656 4.03343 Alpha virt. eigenvalues -- 4.14794 4.41767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394073 0.321949 -0.115958 0.007280 -0.082925 0.349827 2 C 0.321949 4.293937 0.252928 -0.022065 0.622951 -0.018209 3 O -0.115958 0.252928 8.248507 0.226422 -0.069827 0.004351 4 H 0.007280 -0.022065 0.226422 0.372613 0.004740 0.000018 5 O -0.082925 0.622951 -0.069827 0.004740 7.951965 0.005152 6 H 0.349827 -0.018209 0.004351 0.000018 0.005152 0.496554 7 H 0.352367 -0.023339 0.002220 0.000358 0.000889 -0.018395 8 H 0.352367 -0.023339 0.002220 0.000358 0.000889 -0.018395 7 8 1 C 0.352367 0.352367 2 C -0.023339 -0.023339 3 O 0.002220 0.002220 4 H 0.000358 0.000358 5 O 0.000889 0.000889 6 H -0.018395 -0.018395 7 H 0.537549 -0.031209 8 H -0.031209 0.537549 Mulliken charges: 1 1 C -0.578980 2 C 0.595187 3 O -0.550864 4 H 0.410275 5 O -0.433835 6 H 0.199097 7 H 0.179560 8 H 0.179560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020763 2 C 0.595187 3 O -0.140589 5 O -0.433835 Electronic spatial extent (au): = 252.5533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4180 Y= -4.2685 Z= 0.0000 Tot= 4.2889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9673 YY= -24.0366 ZZ= -22.7319 XY= 0.9454 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3887 YY= -0.4580 ZZ= 0.8467 XY= 0.9454 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3008 YYY= -6.2107 ZZZ= 0.0000 XYY= -5.9975 XXY= -2.5191 XXZ= -0.0000 XZZ= -1.0999 YZZ= 0.2917 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.0909 YYYY= -143.7140 ZZZZ= -25.3504 XXXY= 12.8584 XXXZ= -0.0000 YYYX= 11.9098 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -42.5462 XXZZ= -27.1888 YYZZ= -25.7586 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.6185 N-N= 1.209133002880D+02 E-N=-7.786541977186D+02 KE= 2.270854861750D+02 Symmetry A' KE= 2.168123946647D+02 Symmetry A" KE= 1.027309151031D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007579531 -0.000000000 -0.004698342 2 6 -0.009443696 0.000000000 0.005319737 3 8 0.003260742 -0.000000000 0.001677334 4 1 0.003292448 -0.000000000 0.008590502 5 8 0.012268150 -0.000000000 -0.005452921 6 1 0.000754288 -0.000000000 -0.002414750 7 1 -0.001276201 0.001820714 -0.001510780 8 1 -0.001276201 -0.001820714 -0.001510780 ------------------------------------------------------------------- Cartesian Forces: Max 0.012268150 RMS 0.004546902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019729535 RMS 0.007033932 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00658 0.01027 0.02237 0.07366 0.07441 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.31538 0.34244 0.34244 0.34800 Eigenvalues --- 0.52228 0.53193 0.99930 RFO step: Lambda=-4.55339159D-03 EMin= 6.58188851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08117878 RMS(Int)= 0.00341515 Iteration 2 RMS(Cart)= 0.00311928 RMS(Int)= 0.00003868 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00003867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003867 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.01013 0.00000 0.03168 0.03168 2.88166 R2 2.06000 0.00009 0.00000 0.00027 0.00027 2.06027 R3 2.06920 0.00137 0.00000 0.00394 0.00394 2.07314 R4 2.06920 0.00137 0.00000 0.00394 0.00394 2.07314 R5 2.56774 0.00984 0.00000 0.01835 0.01835 2.58609 R6 2.28667 -0.01312 0.00000 -0.01307 -0.01307 2.27360 R7 1.84382 -0.00485 0.00000 -0.00920 -0.00920 1.83461 A1 1.91112 0.00257 0.00000 0.01200 0.01198 1.92310 A2 1.91999 0.00112 0.00000 0.00856 0.00849 1.92848 A3 1.91999 0.00112 0.00000 0.00856 0.00849 1.92848 A4 1.91971 -0.00256 0.00000 -0.01908 -0.01910 1.90062 A5 1.91971 -0.00256 0.00000 -0.01908 -0.01910 1.90062 A6 1.87307 0.00026 0.00000 0.00876 0.00863 1.88170 A7 1.94365 0.01973 0.00000 0.07751 0.07751 2.02115 A8 2.20228 -0.00662 0.00000 -0.02599 -0.02599 2.17629 A9 2.13725 -0.01311 0.00000 -0.05151 -0.05151 2.08574 A10 1.84766 0.01442 0.00000 0.08761 0.08761 1.93527 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02990 -0.00083 0.00000 -0.01056 -0.01060 -1.04050 D4 2.11170 -0.00083 0.00000 -0.01056 -0.01060 2.10109 D5 1.02990 0.00083 0.00000 0.01056 0.01060 1.04050 D6 -2.11170 0.00083 0.00000 0.01056 0.01060 -2.10109 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019730 0.000450 NO RMS Force 0.007034 0.000300 NO Maximum Displacement 0.258342 0.001800 NO RMS Displacement 0.081765 0.001200 NO Predicted change in Energy=-2.322937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026378 0.000000 -0.030949 2 6 0 0.020865 0.000000 1.493229 3 8 0 1.270777 0.000000 2.050461 4 1 0 1.956194 0.000000 1.362910 5 8 0 -0.946687 0.000000 2.208335 6 1 0 -1.060829 0.000000 -0.375268 7 1 0 0.481236 0.886488 -0.430952 8 1 0 0.481236 -0.886488 -0.430952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524910 0.000000 3 O 2.452525 1.368498 0.000000 4 H 2.423518 1.939712 0.970836 0.000000 5 O 2.421025 1.203135 2.223077 3.023485 0.000000 6 H 1.090249 2.159014 3.364602 3.481909 2.586123 7 H 1.097057 2.168011 2.750754 2.485821 3.129003 8 H 1.097057 2.168011 2.750754 2.485821 3.129003 6 7 8 6 H 0.000000 7 H 1.779585 0.000000 8 H 1.779585 1.772975 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973946 -0.982683 0.000000 2 6 0 0.000000 0.190679 0.000000 3 8 0 -1.328477 -0.137858 -0.000000 4 1 0 -1.446658 -1.101475 -0.000000 5 8 0 0.323819 1.349418 0.000000 6 1 0 2.001605 -0.618593 0.000000 7 1 0 0.819319 -1.610190 0.886488 8 1 0 0.819319 -1.610190 -0.886488 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9459448 9.4292863 5.2317137 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2065148737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61828/Gau-462814.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 0.000000 -0.000000 0.005306 Ang= 0.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071808556 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002905944 -0.000000000 0.001872097 2 6 0.000142733 0.000000000 -0.000439462 3 8 -0.002276675 0.000000000 -0.001487989 4 1 -0.000520652 0.000000000 -0.001213751 5 8 -0.000242184 -0.000000000 -0.000505579 6 1 -0.000357763 0.000000000 0.001826712 7 1 0.000174298 -0.000216955 -0.000026014 8 1 0.000174298 0.000216955 -0.000026014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905944 RMS 0.001025503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734609 RMS 0.001561445 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-03 DEPred=-2.32D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2616D-01 Trust test= 7.53D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01020 0.02237 0.07253 0.07285 Eigenvalues --- 0.15628 0.16000 0.16000 0.17113 0.24999 Eigenvalues --- 0.26827 0.33542 0.34244 0.34259 0.34812 Eigenvalues --- 0.52203 0.54777 0.99254 RFO step: Lambda=-5.30530450D-05 EMin= 6.58188851D-03 Quartic linear search produced a step of -0.17339. Iteration 1 RMS(Cart)= 0.01273838 RMS(Int)= 0.00005883 Iteration 2 RMS(Cart)= 0.00005291 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 ClnCor: largest displacement from symmetrization is 1.84D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88166 -0.00373 -0.00549 -0.00428 -0.00977 2.87189 R2 2.06027 -0.00024 -0.00005 -0.00052 -0.00056 2.05971 R3 2.07314 -0.00009 -0.00068 0.00048 -0.00020 2.07294 R4 2.07314 -0.00009 -0.00068 0.00048 -0.00020 2.07294 R5 2.58609 -0.00366 -0.00318 -0.00241 -0.00559 2.58050 R6 2.27360 -0.00011 0.00227 -0.00246 -0.00019 2.27340 R7 1.83461 0.00049 0.00160 -0.00086 0.00073 1.83535 A1 1.92310 -0.00277 -0.00208 -0.01310 -0.01518 1.90792 A2 1.92848 0.00053 -0.00147 0.00447 0.00300 1.93148 A3 1.92848 0.00053 -0.00147 0.00447 0.00300 1.93148 A4 1.90062 0.00099 0.00331 0.00132 0.00463 1.90524 A5 1.90062 0.00099 0.00331 0.00132 0.00463 1.90524 A6 1.88170 -0.00019 -0.00150 0.00181 0.00032 1.88202 A7 2.02115 -0.00337 -0.01344 0.00210 -0.01134 2.00981 A8 2.17629 0.00106 0.00451 -0.00094 0.00357 2.17986 A9 2.08574 0.00231 0.00893 -0.00116 0.00777 2.09352 A10 1.93527 -0.00225 -0.01519 0.00265 -0.01254 1.92273 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04050 -0.00022 0.00184 -0.00397 -0.00213 -1.04263 D4 2.10109 -0.00022 0.00184 -0.00397 -0.00213 2.09897 D5 1.04050 0.00022 -0.00184 0.00397 0.00213 1.04263 D6 -2.10109 0.00022 -0.00184 0.00397 0.00213 -2.09897 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.035633 0.001800 NO RMS Displacement 0.012747 0.001200 NO Predicted change in Energy=-9.417630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019086 -0.000000 -0.026111 2 6 0 0.017701 -0.000000 1.493182 3 8 0 1.267438 0.000000 2.043510 4 1 0 1.941261 0.000000 1.344054 5 8 0 -0.952058 -0.000000 2.205118 6 1 0 -1.056107 -0.000000 -0.361639 7 1 0 0.488632 0.886506 -0.425650 8 1 0 0.488632 -0.886506 -0.425650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519737 0.000000 3 O 2.436898 1.365541 0.000000 4 H 2.391717 1.929332 0.971224 0.000000 5 O 2.418433 1.203032 2.225372 3.018730 0.000000 6 H 1.089951 2.143227 3.344189 3.448711 2.568865 7 H 1.096951 2.165544 2.736637 2.455173 3.127686 8 H 1.096951 2.165544 2.736637 2.455173 3.127686 6 7 8 6 H 0.000000 7 H 1.782193 0.000000 8 H 1.782193 1.773012 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966493 -0.979837 0.000000 2 6 0 -0.000000 0.192977 0.000000 3 8 0 -1.323009 -0.145181 0.000000 4 1 0 -1.421603 -1.111388 0.000000 5 8 0 0.323761 1.351625 0.000000 6 1 0 1.989567 -0.603921 0.000000 7 1 0 0.813529 -1.607540 0.886506 8 1 0 0.813529 -1.607540 -0.886506 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9226273 9.5331506 5.2581411 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4367835211 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61828/Gau-462814.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001014 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071912054 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258014 0.000000000 0.000177062 2 6 0.000728844 0.000000000 -0.000011457 3 8 -0.000476239 -0.000000000 -0.000151181 4 1 -0.000001173 -0.000000000 0.000004786 5 8 -0.000216229 -0.000000000 0.000025204 6 1 -0.000111375 0.000000000 0.000013766 7 1 -0.000090921 -0.000070896 -0.000029090 8 1 -0.000090921 0.000070896 -0.000029090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728844 RMS 0.000200750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495945 RMS 0.000135024 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-04 DEPred=-9.42D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 7.1672D-01 8.4656D-02 Trust test= 1.10D+00 RLast= 2.82D-02 DXMaxT set to 4.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01021 0.02237 0.07242 0.07376 Eigenvalues --- 0.15684 0.15941 0.16000 0.16498 0.24934 Eigenvalues --- 0.26721 0.32930 0.34244 0.34282 0.34926 Eigenvalues --- 0.52187 0.53056 0.99389 RFO step: Lambda=-1.34052650D-06 EMin= 6.58188851D-03 Quartic linear search produced a step of 0.01966. Iteration 1 RMS(Cart)= 0.00089577 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87189 -0.00013 -0.00019 -0.00025 -0.00044 2.87145 R2 2.05971 0.00010 -0.00001 0.00031 0.00030 2.06001 R3 2.07294 -0.00009 -0.00000 -0.00026 -0.00026 2.07267 R4 2.07294 -0.00009 -0.00000 -0.00026 -0.00026 2.07267 R5 2.58050 -0.00050 -0.00011 -0.00085 -0.00096 2.57954 R6 2.27340 0.00019 -0.00000 0.00018 0.00018 2.27358 R7 1.83535 -0.00000 0.00001 -0.00003 -0.00002 1.83533 A1 1.90792 -0.00012 -0.00030 -0.00077 -0.00107 1.90685 A2 1.93148 0.00011 0.00006 0.00075 0.00081 1.93229 A3 1.93148 0.00011 0.00006 0.00075 0.00081 1.93229 A4 1.90524 -0.00003 0.00009 -0.00046 -0.00037 1.90487 A5 1.90524 -0.00003 0.00009 -0.00046 -0.00037 1.90487 A6 1.88202 -0.00004 0.00001 0.00019 0.00019 1.88222 A7 2.00981 0.00019 -0.00022 0.00100 0.00078 2.01059 A8 2.17986 -0.00022 0.00007 -0.00096 -0.00089 2.17897 A9 2.09352 0.00003 0.00015 -0.00004 0.00011 2.09363 A10 1.92273 0.00000 -0.00025 0.00028 0.00003 1.92276 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04263 -0.00005 -0.00004 -0.00060 -0.00064 -1.04327 D4 2.09897 -0.00005 -0.00004 -0.00060 -0.00064 2.09832 D5 1.04263 0.00005 0.00004 0.00060 0.00064 1.04327 D6 -2.09897 0.00005 0.00004 0.00060 0.00064 -2.09832 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-7.104780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018664 -0.000000 -0.026064 2 6 0 0.018297 -0.000000 1.492992 3 8 0 1.267204 0.000000 2.043943 4 1 0 1.941510 0.000000 1.344964 5 8 0 -0.952087 -0.000000 2.204235 6 1 0 -1.056234 -0.000000 -0.360405 7 1 0 0.488194 0.886456 -0.426425 8 1 0 0.488194 -0.886456 -0.426425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519505 0.000000 3 O 2.436880 1.365033 0.000000 4 H 2.392070 1.928901 0.971216 0.000000 5 O 2.417749 1.203126 2.225072 3.018485 0.000000 6 H 1.090108 2.142358 3.343539 3.448877 2.566754 7 H 1.096812 2.165818 2.737769 2.456776 3.127392 8 H 1.096812 2.165818 2.737769 2.456776 3.127392 6 7 8 6 H 0.000000 7 H 1.781971 0.000000 8 H 1.781971 1.772911 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964374 -0.981639 0.000000 2 6 0 -0.000000 0.192617 0.000000 3 8 0 -1.323345 -0.142157 0.000000 4 1 0 -1.424351 -1.108107 0.000000 5 8 0 0.326765 1.350520 0.000000 6 1 0 1.987823 -0.606291 0.000000 7 1 0 0.811464 -1.609184 0.886456 8 1 0 0.811464 -1.609184 -0.886456 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9259806 9.5349756 5.2594537 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4503258873 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61828/Gau-462814.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001026 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.071912983 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009026 -0.000000000 0.000033607 2 6 0.000369927 -0.000000000 0.000008248 3 8 -0.000190522 -0.000000000 -0.000065646 4 1 0.000016062 -0.000000000 0.000003196 5 8 -0.000156657 0.000000000 0.000055601 6 1 -0.000010923 -0.000000000 0.000001100 7 1 -0.000009430 -0.000002362 -0.000018053 8 1 -0.000009430 0.000002362 -0.000018053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369927 RMS 0.000093004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184849 RMS 0.000055691 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.29D-07 DEPred=-7.10D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.69D-03 DXMaxT set to 4.26D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00658 0.01022 0.02237 0.07050 0.07381 Eigenvalues --- 0.14307 0.16000 0.16077 0.16717 0.22325 Eigenvalues --- 0.25824 0.33680 0.34244 0.34648 0.35235 Eigenvalues --- 0.46610 0.52220 0.97957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.75495536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43070 -0.43070 Iteration 1 RMS(Cart)= 0.00045835 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.21D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 0.00000 -0.00019 0.00015 -0.00004 2.87141 R2 2.06001 0.00001 0.00013 -0.00007 0.00006 2.06006 R3 2.07267 0.00000 -0.00011 0.00010 -0.00001 2.07266 R4 2.07267 0.00000 -0.00011 0.00010 -0.00001 2.07266 R5 2.57954 -0.00018 -0.00041 -0.00016 -0.00057 2.57897 R6 2.27358 0.00016 0.00008 0.00016 0.00023 2.27381 R7 1.83533 0.00001 -0.00001 0.00003 0.00002 1.83535 A1 1.90685 -0.00002 -0.00046 0.00011 -0.00035 1.90650 A2 1.93229 0.00003 0.00035 -0.00001 0.00034 1.93263 A3 1.93229 0.00003 0.00035 -0.00001 0.00034 1.93263 A4 1.90487 -0.00001 -0.00016 0.00000 -0.00016 1.90471 A5 1.90487 -0.00001 -0.00016 0.00000 -0.00016 1.90471 A6 1.88222 -0.00002 0.00008 -0.00009 -0.00001 1.88221 A7 2.01059 0.00008 0.00034 0.00013 0.00047 2.01106 A8 2.17897 -0.00009 -0.00038 -0.00020 -0.00058 2.17839 A9 2.09363 0.00002 0.00005 0.00006 0.00011 2.09374 A10 1.92276 0.00003 0.00002 0.00020 0.00022 1.92298 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04327 -0.00001 -0.00028 0.00007 -0.00021 -1.04348 D4 2.09832 -0.00001 -0.00028 0.00007 -0.00021 2.09811 D5 1.04327 0.00001 0.00028 -0.00007 0.00021 1.04348 D6 -2.09832 0.00001 0.00028 -0.00007 0.00021 -2.09811 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.377453D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.365 -DE/DX = -0.0002 ! ! R6 R(2,5) 1.2031 -DE/DX = 0.0002 ! ! R7 R(3,4) 0.9712 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7122 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7122 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.1409 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.1409 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.843 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1984 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 124.8457 -DE/DX = -0.0001 ! ! A9 A(3,2,5) 119.9559 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.1661 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.7751 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.2249 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.7751 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.2249 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018664 0.000000 -0.026064 2 6 0 0.018297 0.000000 1.492992 3 8 0 1.267204 -0.000000 2.043943 4 1 0 1.941510 -0.000000 1.344964 5 8 0 -0.952087 0.000000 2.204235 6 1 0 -1.056234 0.000000 -0.360405 7 1 0 0.488194 0.886456 -0.426425 8 1 0 0.488194 -0.886456 -0.426425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519505 0.000000 3 O 2.436880 1.365033 0.000000 4 H 2.392070 1.928901 0.971216 0.000000 5 O 2.417749 1.203126 2.225072 3.018485 0.000000 6 H 1.090108 2.142358 3.343539 3.448877 2.566754 7 H 1.096812 2.165818 2.737769 2.456776 3.127392 8 H 1.096812 2.165818 2.737769 2.456776 3.127392 6 7 8 6 H 0.000000 7 H 1.781971 0.000000 8 H 1.781971 1.772911 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964374 -0.981639 0.000000 2 6 0 -0.000000 0.192617 -0.000000 3 8 0 -1.323345 -0.142157 -0.000000 4 1 0 -1.424351 -1.108107 -0.000000 5 8 0 0.326765 1.350520 -0.000000 6 1 0 1.987823 -0.606291 0.000000 7 1 0 0.811464 -1.609184 0.886456 8 1 0 0.811464 -1.609184 -0.886456 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9259806 9.5349756 5.2594537 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19634 -19.13468 -10.32339 -10.21158 -1.09893 Alpha occ. eigenvalues -- -1.01855 -0.75797 -0.61637 -0.51703 -0.47124 Alpha occ. eigenvalues -- -0.46344 -0.41970 -0.39858 -0.37720 -0.31606 Alpha occ. eigenvalues -- -0.27254 Alpha virt. eigenvalues -- 0.00933 0.04754 0.11544 0.14856 0.15606 Alpha virt. eigenvalues -- 0.19450 0.30775 0.33359 0.51594 0.53361 Alpha virt. eigenvalues -- 0.57176 0.60019 0.62423 0.67378 0.73898 Alpha virt. eigenvalues -- 0.79038 0.83469 0.85876 0.88929 0.92288 Alpha virt. eigenvalues -- 0.92810 0.99351 1.03594 1.08342 1.11566 Alpha virt. eigenvalues -- 1.35054 1.36907 1.41452 1.45889 1.56689 Alpha virt. eigenvalues -- 1.71437 1.72023 1.80045 1.80295 1.83430 Alpha virt. eigenvalues -- 1.89050 1.96641 2.03373 2.17188 2.20010 Alpha virt. eigenvalues -- 2.34174 2.44386 2.47280 2.63304 2.67110 Alpha virt. eigenvalues -- 2.79943 2.96701 3.05676 3.80492 4.02493 Alpha virt. eigenvalues -- 4.12908 4.41592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380106 0.319180 -0.106784 0.004767 -0.086034 0.352648 2 C 0.319180 4.289535 0.256488 -0.014349 0.624891 -0.018014 3 O -0.106784 0.256488 8.252770 0.221144 -0.077121 0.003670 4 H 0.004767 -0.014349 0.221144 0.375949 0.005029 -0.000043 5 O -0.086034 0.624891 -0.077121 0.005029 7.950509 0.005145 6 H 0.352648 -0.018014 0.003670 -0.000043 0.005145 0.496942 7 H 0.351368 -0.021285 0.002512 0.000088 0.001040 -0.020089 8 H 0.351368 -0.021285 0.002512 0.000088 0.001040 -0.020089 7 8 1 C 0.351368 0.351368 2 C -0.021285 -0.021285 3 O 0.002512 0.002512 4 H 0.000088 0.000088 5 O 0.001040 0.001040 6 H -0.020089 -0.020089 7 H 0.538192 -0.028983 8 H -0.028983 0.538192 Mulliken charges: 1 1 C -0.566619 2 C 0.584839 3 O -0.555191 4 H 0.407328 5 O -0.424499 6 H 0.199831 7 H 0.177156 8 H 0.177156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012477 2 C 0.584839 3 O -0.147863 5 O -0.424499 Electronic spatial extent (au): = 255.1718 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2780 Y= -4.2886 Z= 0.0000 Tot= 4.2976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3661 YY= -24.0854 ZZ= -22.7269 XY= 1.2256 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0267 YY= -0.6926 ZZ= 0.6659 XY= 1.2256 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6235 YYY= -5.4406 ZZZ= 0.0000 XYY= -5.9803 XXY= -3.5317 XXZ= 0.0000 XZZ= -1.0923 YZZ= 0.2970 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.5793 YYYY= -141.3848 ZZZZ= -25.4119 XXXY= 16.5699 XXXZ= 0.0000 YYYX= 13.4137 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -42.3899 XXZZ= -28.1593 YYZZ= -25.2864 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.1342 N-N= 1.204503258873D+02 E-N=-7.777776015244D+02 KE= 2.270643333029D+02 Symmetry A' KE= 2.167913704114D+02 Symmetry A" KE= 1.027296289148D+01 B after Tr= -0.019647 0.000000 0.003760 Rot= 0.999998 -0.000000 -0.001746 0.000000 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.51950495 B2=1.36503332 B3=0.97121591 B4=1.20312615 B5=1.09010833 B6=1.09681229 B7=1.09681229 A1=115.19836293 A2=110.16614705 A3=124.84572869 A4=109.25457982 A5=110.7121854 A6=110.7121854 D1=0. D2=180. D3=180. D4=-59.77506552 D5=59.77506552 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\14-Aug-2023 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 acetic acid a nti\\0,1\C,-0.0186638002,0.,-0.0260638082\C,0.0182971637,0.,1.49299154 83\O,1.2672039173,0.,2.0439433553\H,1.9415097025,0.,1.344964061\O,-0.9 520871835,0.,2.2042346498\H,-1.0562340088,0.,-0.3604052979\H,0.4881937 238,0.8864556261,-0.4264249968\H,0.4881937238,-0.8864556261,-0.4264249 968\\Version=ES64L-G16RevC.01\State=1-A'\HF=-229.071913\RMSD=2.731e-09 \RMSF=9.300e-05\Dipole=0.9526456,0.,-1.3968952\Quadrupole=0.7012646,0. 49508,-1.1963446,0.,0.039059,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 08:46:01 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/61828/Gau-462814.chk" ----------------------- C2H4O2 acetic acid anti ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0186638002,0.,-0.0260638082 C,0,0.0182971637,0.,1.4929915483 O,0,1.2672039173,0.,2.0439433553 H,0,1.9415097025,0.,1.344964061 O,0,-0.9520871835,0.,2.2042346498 H,0,-1.0562340088,0.,-0.3604052979 H,0,0.4881937238,0.8864556261,-0.4264249968 H,0,0.4881937238,-0.8864556261,-0.4264249968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.365 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2031 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9712 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.2546 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.7122 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.7122 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.1409 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.1409 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.843 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1984 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 124.8457 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 119.9559 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.1661 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -59.7751 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 120.2249 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.7751 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.2249 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018664 -0.000000 -0.026064 2 6 0 0.018297 -0.000000 1.492992 3 8 0 1.267204 0.000000 2.043943 4 1 0 1.941510 0.000000 1.344964 5 8 0 -0.952087 -0.000000 2.204235 6 1 0 -1.056234 -0.000000 -0.360405 7 1 0 0.488194 0.886456 -0.426425 8 1 0 0.488194 -0.886456 -0.426425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519505 0.000000 3 O 2.436880 1.365033 0.000000 4 H 2.392070 1.928901 0.971216 0.000000 5 O 2.417749 1.203126 2.225072 3.018485 0.000000 6 H 1.090108 2.142358 3.343539 3.448877 2.566754 7 H 1.096812 2.165818 2.737769 2.456776 3.127392 8 H 1.096812 2.165818 2.737769 2.456776 3.127392 6 7 8 6 H 0.000000 7 H 1.781971 0.000000 8 H 1.781971 1.772911 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964374 -0.981639 0.000000 2 6 0 0.000000 0.192617 -0.000000 3 8 0 -1.323345 -0.142157 -0.000000 4 1 0 -1.424351 -1.108107 -0.000000 5 8 0 0.326765 1.350520 -0.000000 6 1 0 1.987823 -0.606291 0.000000 7 1 0 0.811464 -1.609184 0.886456 8 1 0 0.811464 -1.609184 -0.886456 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9259806 9.5349756 5.2594537 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4503258873 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61828/Gau-462814.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4211185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.071912983 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4214602. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.47D-15 4.17D-09 XBig12= 2.39D+01 2.37D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.47D-15 4.17D-09 XBig12= 4.05D+00 5.58D-01. 24 vectors produced by pass 2 Test12= 3.47D-15 4.17D-09 XBig12= 2.92D-02 3.63D-02. 24 vectors produced by pass 3 Test12= 3.47D-15 4.17D-09 XBig12= 7.85D-05 1.78D-03. 24 vectors produced by pass 4 Test12= 3.47D-15 4.17D-09 XBig12= 1.06D-07 7.44D-05. 13 vectors produced by pass 5 Test12= 3.47D-15 4.17D-09 XBig12= 7.56D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 3.47D-15 4.17D-09 XBig12= 4.19D-14 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 26.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19634 -19.13468 -10.32339 -10.21158 -1.09893 Alpha occ. eigenvalues -- -1.01855 -0.75797 -0.61637 -0.51703 -0.47124 Alpha occ. eigenvalues -- -0.46344 -0.41970 -0.39858 -0.37720 -0.31606 Alpha occ. eigenvalues -- -0.27254 Alpha virt. eigenvalues -- 0.00933 0.04754 0.11544 0.14856 0.15606 Alpha virt. eigenvalues -- 0.19450 0.30775 0.33359 0.51594 0.53361 Alpha virt. eigenvalues -- 0.57176 0.60019 0.62423 0.67378 0.73898 Alpha virt. eigenvalues -- 0.79038 0.83469 0.85876 0.88929 0.92288 Alpha virt. eigenvalues -- 0.92810 0.99351 1.03594 1.08342 1.11566 Alpha virt. eigenvalues -- 1.35054 1.36907 1.41452 1.45889 1.56689 Alpha virt. eigenvalues -- 1.71437 1.72023 1.80045 1.80295 1.83430 Alpha virt. eigenvalues -- 1.89050 1.96641 2.03373 2.17188 2.20010 Alpha virt. eigenvalues -- 2.34174 2.44386 2.47280 2.63304 2.67110 Alpha virt. eigenvalues -- 2.79943 2.96701 3.05676 3.80492 4.02493 Alpha virt. eigenvalues -- 4.12908 4.41592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380106 0.319180 -0.106784 0.004767 -0.086034 0.352648 2 C 0.319180 4.289535 0.256488 -0.014349 0.624891 -0.018014 3 O -0.106784 0.256488 8.252770 0.221144 -0.077121 0.003670 4 H 0.004767 -0.014349 0.221144 0.375949 0.005029 -0.000043 5 O -0.086034 0.624891 -0.077121 0.005029 7.950509 0.005145 6 H 0.352648 -0.018014 0.003670 -0.000043 0.005145 0.496942 7 H 0.351368 -0.021285 0.002512 0.000088 0.001040 -0.020089 8 H 0.351368 -0.021285 0.002512 0.000088 0.001040 -0.020089 7 8 1 C 0.351368 0.351368 2 C -0.021285 -0.021285 3 O 0.002512 0.002512 4 H 0.000088 0.000088 5 O 0.001040 0.001040 6 H -0.020089 -0.020089 7 H 0.538192 -0.028983 8 H -0.028983 0.538192 Mulliken charges: 1 1 C -0.566619 2 C 0.584839 3 O -0.555192 4 H 0.407328 5 O -0.424499 6 H 0.199831 7 H 0.177156 8 H 0.177156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012477 2 C 0.584839 3 O -0.147863 5 O -0.424499 APT charges: 1 1 C -0.078619 2 C 1.115764 3 O -0.682628 4 H 0.270248 5 O -0.682963 6 H 0.031927 7 H 0.013135 8 H 0.013135 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020422 2 C 1.115764 3 O -0.412380 5 O -0.682963 Electronic spatial extent (au): = 255.1718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2780 Y= -4.2886 Z= 0.0000 Tot= 4.2976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3661 YY= -24.0854 ZZ= -22.7269 XY= 1.2256 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0267 YY= -0.6926 ZZ= 0.6659 XY= 1.2256 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6235 YYY= -5.4406 ZZZ= -0.0000 XYY= -5.9803 XXY= -3.5317 XXZ= 0.0000 XZZ= -1.0923 YZZ= 0.2970 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.5793 YYYY= -141.3848 ZZZZ= -25.4119 XXXY= 16.5699 XXXZ= -0.0000 YYYX= 13.4137 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -42.3900 XXZZ= -28.1593 YYZZ= -25.2864 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.1342 N-N= 1.204503258873D+02 E-N=-7.777776010922D+02 KE= 2.270643331192D+02 Symmetry A' KE= 2.167913702684D+02 Symmetry A" KE= 1.027296285083D+01 Exact polarizability: 27.813 2.615 32.401 0.000 0.000 18.891 Approx polarizability: 37.918 8.304 50.140 0.000 -0.000 25.685 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0018 0.0013 0.0018 0.0020 2.6292 8.1425 Low frequencies --- 111.5428 428.3678 469.4328 Diagonal vibrational polarizability: 7.9177376 2.8899346 13.9651484 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 111.5426 428.3677 469.4327 Red. masses -- 1.0740 2.6761 1.2544 Frc consts -- 0.0079 0.2893 0.1629 IR Inten -- 0.1384 3.7210 107.3525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.17 -0.09 -0.00 0.00 0.00 -0.02 2 6 -0.00 -0.00 0.02 0.08 0.11 0.00 -0.00 -0.00 0.09 3 8 -0.00 0.00 0.04 0.16 -0.13 -0.00 -0.00 0.00 -0.10 4 1 -0.00 0.00 0.10 0.37 -0.15 0.00 -0.00 0.00 0.95 5 8 0.00 -0.00 -0.05 -0.06 0.16 -0.00 0.00 -0.00 -0.00 6 1 -0.00 0.00 0.54 -0.00 -0.55 0.00 0.00 0.00 -0.12 7 1 -0.35 -0.36 -0.31 -0.45 -0.03 -0.00 0.14 -0.10 -0.06 8 1 0.35 0.36 -0.31 -0.45 -0.03 0.00 -0.14 0.10 -0.06 4 5 6 A' A" A' Frequencies -- 594.3558 599.1773 861.8799 Red. masses -- 5.6894 2.0749 5.8606 Frc consts -- 1.1842 0.4389 2.5650 IR Inten -- 6.7438 3.6616 21.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.28 -0.00 -0.00 0.00 0.02 -0.24 0.27 0.00 2 6 -0.13 0.09 -0.00 -0.00 0.00 0.28 0.05 -0.21 -0.00 3 8 -0.10 -0.26 0.00 -0.00 -0.00 -0.04 0.33 0.11 0.00 4 1 0.39 -0.31 0.00 0.00 -0.00 -0.60 -0.21 0.17 -0.00 5 8 0.36 -0.05 0.00 0.00 -0.00 -0.11 -0.13 -0.23 -0.00 6 1 -0.26 0.40 0.00 -0.00 0.00 -0.30 -0.31 0.42 0.00 7 1 -0.13 0.26 0.00 0.33 -0.32 -0.15 -0.24 0.29 0.01 8 1 -0.13 0.26 -0.00 -0.33 0.32 -0.15 -0.24 0.29 -0.01 7 8 9 A' A" A' Frequencies -- 998.6582 1070.9556 1223.2892 Red. masses -- 1.5192 1.7516 1.7211 Frc consts -- 0.8927 1.1836 1.5175 IR Inten -- 8.1570 6.1502 3.2716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 -0.00 -0.00 0.00 -0.16 0.09 0.04 -0.00 2 6 -0.09 0.04 0.00 0.00 -0.00 0.19 -0.18 0.03 0.00 3 8 0.08 0.02 -0.00 0.00 -0.00 -0.02 0.04 0.07 -0.00 4 1 0.36 -0.01 0.00 -0.00 0.00 -0.03 0.84 -0.01 -0.00 5 8 0.00 0.04 0.00 -0.00 -0.00 -0.04 -0.01 -0.09 -0.00 6 1 -0.33 0.53 -0.00 0.00 -0.00 0.34 0.23 -0.37 0.00 7 1 0.43 -0.17 0.06 -0.34 0.52 0.16 -0.13 -0.03 -0.07 8 1 0.43 -0.17 -0.06 0.34 -0.52 0.16 -0.13 -0.03 0.07 10 11 12 A' A' A' Frequencies -- 1321.2282 1420.5701 1502.8594 Red. masses -- 2.1104 1.3334 1.0497 Frc consts -- 2.1705 1.5854 1.3968 IR Inten -- 392.1385 48.6210 4.4106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.11 -0.12 -0.00 -0.04 -0.03 0.00 2 6 0.25 -0.05 -0.00 -0.06 0.01 -0.00 -0.02 0.01 0.00 3 8 -0.14 0.05 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 4 1 0.86 -0.08 0.00 -0.05 0.01 -0.00 -0.05 0.01 0.00 5 8 -0.05 -0.03 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 6 1 -0.14 0.25 -0.00 -0.13 0.50 0.00 0.11 -0.40 -0.00 7 1 -0.03 0.17 0.12 -0.43 0.34 0.22 0.29 0.43 0.37 8 1 -0.03 0.17 -0.12 -0.43 0.34 -0.22 0.29 0.43 -0.37 13 14 15 A" A' A' Frequencies -- 1515.3619 1892.4082 3053.8351 Red. masses -- 1.0456 9.7588 1.0397 Frc consts -- 1.4146 20.5909 5.7130 IR Inten -- 9.3217 246.4460 4.6074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.00 -0.06 0.00 -0.01 0.05 0.00 2 6 -0.00 0.00 -0.02 0.17 0.70 -0.00 0.00 0.00 0.00 3 8 -0.00 0.00 0.00 0.01 -0.05 0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.02 -0.43 0.03 -0.00 -0.00 -0.00 0.00 5 8 0.00 -0.00 0.00 -0.11 -0.43 0.00 -0.00 -0.00 0.00 6 1 0.00 -0.00 0.72 -0.07 0.22 0.00 0.31 0.12 0.00 7 1 0.48 0.01 0.06 0.04 -0.12 -0.06 -0.09 -0.37 0.55 8 1 -0.48 -0.01 0.06 0.04 -0.12 0.06 -0.09 -0.37 -0.55 16 17 18 A" A' A' Frequencies -- 3112.8687 3182.9629 3732.3583 Red. masses -- 1.1010 1.0997 1.0660 Frc consts -- 6.2861 6.5644 8.7494 IR Inten -- 10.0114 4.2490 27.9141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.08 -0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.00 4 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.11 0.99 0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.00 -0.02 0.89 0.33 0.00 0.00 -0.00 -0.00 7 1 -0.10 -0.41 0.56 0.02 0.12 -0.18 0.00 0.00 0.00 8 1 0.10 0.41 0.56 0.02 0.12 0.18 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 165.178877 189.275911 343.142333 X 0.718585 0.695439 0.000000 Y -0.695439 0.718585 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.52436 0.45761 0.25241 Rotational constants (GHZ): 10.92598 9.53498 5.25945 Zero-point vibrational energy 162046.8 (Joules/Mol) 38.73012 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.48 616.33 675.41 855.15 862.08 (Kelvin) 1240.05 1436.85 1540.87 1760.04 1900.95 2043.88 2162.28 2180.27 2722.75 4393.79 4478.72 4579.57 5370.03 Zero-point correction= 0.061720 (Hartree/Particle) Thermal correction to Energy= 0.066290 Thermal correction to Enthalpy= 0.067234 Thermal correction to Gibbs Free Energy= 0.034797 Sum of electronic and zero-point Energies= -229.010193 Sum of electronic and thermal Energies= -229.005623 Sum of electronic and thermal Enthalpies= -229.004679 Sum of electronic and thermal Free Energies= -229.037116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.597 14.534 68.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.888 Vibrational 39.820 8.572 6.186 Vibration 1 0.607 1.940 3.242 Vibration 2 0.790 1.408 0.864 Vibration 3 0.827 1.318 0.739 Vibration 4 0.952 1.044 0.459 Vibration 5 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.987894D-16 -16.005289 -36.853541 Total V=0 0.242151D+13 12.384086 28.515412 Vib (Bot) 0.145778D-27 -27.836307 -64.095466 Vib (Bot) 1 0.183557D+01 0.263770 0.607353 Vib (Bot) 2 0.407267D+00 -0.390121 -0.898286 Vib (Bot) 3 0.359486D+00 -0.444318 -1.023080 Vib (Bot) 4 0.252686D+00 -0.597418 -1.375606 Vib (Bot) 5 0.249418D+00 -0.603072 -1.388624 Vib (V=0) 0.357329D+01 0.553068 1.273487 Vib (V=0) 1 0.240245D+01 0.380654 0.876488 Vib (V=0) 2 0.114488D+01 0.058759 0.135297 Vib (V=0) 3 0.111582D+01 0.047593 0.109587 Vib (V=0) 4 0.106022D+01 0.025397 0.058480 Vib (V=0) 5 0.105876D+01 0.024796 0.057096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.370773D+05 4.569108 10.520759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009018 0.000000000 0.000033612 2 6 0.000369876 0.000000000 0.000008299 3 8 -0.000190526 -0.000000000 -0.000065655 4 1 0.000016068 -0.000000000 0.000003193 5 8 -0.000156615 -0.000000000 0.000055567 6 1 -0.000010927 -0.000000000 0.000001098 7 1 -0.000009429 -0.000002359 -0.000018057 8 1 -0.000009429 0.000002359 -0.000018057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369876 RMS 0.000092993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184851 RMS 0.000055685 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00083 0.01155 0.04570 0.05877 0.05928 Eigenvalues --- 0.12597 0.12889 0.14174 0.16800 0.21683 Eigenvalues --- 0.23853 0.32803 0.33709 0.34315 0.35742 Eigenvalues --- 0.40798 0.50351 0.92495 Angle between quadratic step and forces= 31.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044617 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.65D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 0.00000 0.00000 0.00002 0.00002 2.87146 R2 2.06001 0.00001 0.00000 0.00003 0.00003 2.06003 R3 2.07267 0.00000 0.00000 0.00001 0.00001 2.07269 R4 2.07267 0.00000 0.00000 0.00001 0.00001 2.07269 R5 2.57954 -0.00018 0.00000 -0.00067 -0.00067 2.57887 R6 2.27358 0.00016 0.00000 0.00026 0.00026 2.27384 R7 1.83533 0.00001 0.00000 0.00002 0.00002 1.83535 A1 1.90685 -0.00002 0.00000 -0.00029 -0.00029 1.90656 A2 1.93229 0.00003 0.00000 0.00029 0.00029 1.93258 A3 1.93229 0.00003 0.00000 0.00029 0.00029 1.93258 A4 1.90487 -0.00001 0.00000 -0.00011 -0.00011 1.90476 A5 1.90487 -0.00001 0.00000 -0.00011 -0.00011 1.90476 A6 1.88222 -0.00002 0.00000 -0.00007 -0.00007 1.88215 A7 2.01059 0.00008 0.00000 0.00050 0.00050 2.01109 A8 2.17897 -0.00009 0.00000 -0.00061 -0.00061 2.17836 A9 2.09363 0.00002 0.00000 0.00011 0.00011 2.09373 A10 1.92276 0.00003 0.00000 0.00024 0.00024 1.92300 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04327 -0.00001 0.00000 -0.00014 -0.00014 -1.04342 D4 2.09832 -0.00001 0.00000 -0.00014 -0.00014 2.09818 D5 1.04327 0.00001 0.00000 0.00014 0.00014 1.04342 D6 -2.09832 0.00001 0.00000 0.00014 0.00014 -2.09818 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.488163D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.365 -DE/DX = -0.0002 ! ! R6 R(2,5) 1.2031 -DE/DX = 0.0002 ! ! R7 R(3,4) 0.9712 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7122 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.7122 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.1409 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.1409 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.843 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1984 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 124.8457 -DE/DX = -0.0001 ! ! A9 A(3,2,5) 119.9559 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.1661 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.7751 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.2249 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.7751 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.2249 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169081D+01 0.429762D+01 0.143353D+02 x 0.952645D+00 0.242138D+01 0.807686D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.139690D+01 -0.355055D+01 -0.118434D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.263680D+02 0.390733D+01 0.434749D+01 aniso 0.127317D+02 0.188664D+01 0.209918D+01 xx 0.320887D+02 0.475506D+01 0.529072D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.188906D+02 0.279929D+01 0.311463D+01 zx -0.285831D+01 -0.423557D+00 -0.471271D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.281246D+02 0.416764D+01 0.463712D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05688910 0.00000000 0.02081993 6 1.61818088 -0.00000000 -2.31142262 8 4.15462043 -0.00000000 -1.84185203 1 4.46315144 -0.00000000 -0.03263882 8 0.86046049 -0.00000000 -4.45502260 1 -2.03275471 0.00000000 -0.56191549 1 0.30816061 -1.67515835 1.18553630 1 0.30816061 1.67515835 1.18553630 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169081D+01 0.429762D+01 0.143353D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169081D+01 0.429762D+01 0.143353D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.263680D+02 0.390733D+01 0.434749D+01 aniso 0.127317D+02 0.188664D+01 0.209918D+01 xx 0.281693D+02 0.417427D+01 0.464450D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.188906D+02 0.279929D+01 0.311463D+01 zx 0.288883D+01 0.428080D+00 0.476303D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.320440D+02 0.474843D+01 0.528334D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\14-Aug-2023 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H4O2 acetic acid anti\\0,1\C,-0.0186638002,0.,-0.0260638082\C,0. 0182971637,0.,1.4929915483\O,1.2672039173,0.,2.0439433553\H,1.94150970 25,0.,1.344964061\O,-0.9520871835,0.,2.2042346498\H,-1.0562340088,0.,- 0.3604052979\H,0.4881937238,0.8864556261,-0.4264249968\H,0.4881937238, 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1,0.,-0.00005557,0.00001093,0.,-0.00000110,0.00000943,0.00000236,0.000 01806,0.00000943,-0.00000236,0.00001806\\\@ The archive entry for this job was punched. EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 08:46:25 2023.